(2R)-2-amino-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpentanamide

• ChemBase编号: 845372
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: c1(nc(no1)CNC(=O)[C@@H](CC(C)C)N)c1c(F)cccc1F
• Canonical SMILES: CC(C[C@H](C(=O)NCc1noc(n1)c1c(F)cccc1F)N)C
• InChI: InChI=1S/C15H18F2N4O2/c1-8(2)6-11(18)14(22)19-7-12-20-15(23-21-12)13-9(16)4-3-5-10(13)17/h3-5,8,11H,6-7,18H2,1-2H3,(H,19,22)/t11-/m1/s1
• InChIKey: JDGHDDXWHGQTEF-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpentanamide
• IUPAC传统名: (2R)-2-amino-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpentanamide
• 别名: N~1~-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-D-leucinamide

理论计算性质

JChem

• Acid pKa: 11.479813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29429466
• LogD (pH = 7.4): 1.3873633
• Log P: 2.4551558
• 摩尔折射率: 91.1636 cm^3
• 极化性: 30.795362 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.8
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6